Merge pull request #1427 from dyllamt/master

Allow user kpoints in NSCF calculations

Author: shyuep

pymatgen/io/vasp/sets.py

@@ -931,6 +931,12 @@ def kpoints(self):
                               style=Kpoints.supported_modes.Reciprocal,
                               num_kpts=len(ir_kpts),
                               kpts=kpts, kpts_weights=weights)
+
+        # override pymatgen kpoints if provided
+        user_kpoints = self.kwargs.get("user_kpoints_settings", None)
+        if isinstance(user_kpoints, Kpoints):
+            kpoints = user_kpoints
+
         return kpoints
 
     @classmethod

pymatgen/io/vasp/tests/test_sets.py

@@ -428,6 +428,18 @@ def test_optics(self):
         self.assertTrue(vis.incar["LOPTICS"])
         self.assertEqual(vis.kpoints.style, Kpoints.supported_modes.Reciprocal)
 
+    def test_user_kpoint_override(self):
+        user_kpoints_override = Kpoints(
+            style=Kpoints.supported_modes.Gamma,
+            kpts=((1, 1, 1),))  # the default kpoints style is reciprocal
+
+        prev_run = self.TEST_FILES_DIR / "relaxation"
+        vis = MPNonSCFSet.from_prev_calc(
+            prev_calc_dir=prev_run, copy_chgcar=False, optics=True,
+            mode="Uniform", nedos=2001,
+            user_kpoints_settings=user_kpoints_override)
+        self.assertEqual(vis.kpoints.style, Kpoints.supported_modes.Gamma)
+
     def tearDown(self):
         shutil.rmtree(self.tmp)
         warnings.simplefilter("default")